The fundamental structural factor in determining the glass-forming ability and mechanical behavior in the Cu-Zr metallic glasses

► A weak but significant hump in trend of the coordinate number and density was observed, respectively. ► Our findings indicate our simulation is more accurate to describe the atomic structure of Cu-Zr MGs. The composition-structure-properties correlation was established. ► And the effective structural unit for this correlation is the Cu-centered full icosahedra.